MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01531904

Type: Ionized
Formula: C₁₂H₁₅N₂O₆S-

SMILES:

S(=O)(=O)(NCCCCCC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H16N2O6S/c15-12(16)7-2-1-3-8-13-21(19,20)11-6-4-5-10(9-11)14(17)18/h4-6,9,13H,1-3,7-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.577 kcal/mol

Physical Properties
Molecular Weight: 315.326 g/mol	logS: -2.75661	SlogP: 0.1834	Reactive groups: 0

Topological Properties
Globularity: 0.106033	Sterimol/B1: 2.44074	Sterimol/B2: 3.19023	Sterimol/B3: 5.99627
Sterimol/B4: 6.46798	Sterimol/L: 16.5694

Surface and Volume Properties
Accessible surface: 537.294	Positive charged surface: 258.31	Negative charged surface: 278.984	Volume: 265.25
Hydrophobic surface: 271.793	Hydrophilic surface: 265.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01531903
ENAMINE-ZINC04159775